Cypermethrin_CONF92_octanol

Title:	Cypermethrin_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456905
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF92_octanol
Cl	-1.483266	-6.055471	-0.930077
Cl	-2.812219	-6.594978	1.573563
O	1.276923	-0.674170	1.358825
O	1.258388	-1.709185	-0.620799
O	-0.170636	3.773285	-0.475394
N	3.496855	0.957247	3.179939
C	-1.838299	-1.721334	0.053737
C	-1.255761	-3.103022	0.151567
C	-0.590619	-1.958468	0.885916
C	-1.749008	-1.012144	-1.275112
C	-3.089877	-1.377293	0.823986
C	-1.900313	-4.158920	0.942533
C	0.721284	-1.471194	0.429054
C	-2.040588	-5.425048	0.571276
C	2.476845	-0.015775	0.981103
C	2.226191	1.105977	-0.001208
C	3.033882	0.519529	2.224701
C	1.156834	1.968609	0.205437
C	3.071562	1.277698	-1.086522
C	0.928991	2.997268	-0.694767
C	2.836072	2.318932	-1.973826
C	1.764430	3.177625	-1.792457
C	-0.123138	5.117022	-0.737127
C	-1.234613	5.686295	-1.340822
C	0.963084	5.899970	-0.365298
C	-1.257271	7.054075	-1.575102
C	0.931141	7.263692	-0.617023
C	-0.174017	7.846818	-1.222697
H	-0.733467	-3.433653	-0.739114
H	-0.742795	-1.908972	1.958411
H	-2.664374	-1.189010	-1.842719
H	-0.917409	-1.347955	-1.890925
H	-1.652691	0.066536	-1.134883
H	-3.108572	-1.801934	1.826734
H	-3.973954	-1.734038	0.292002
H	-3.180972	-0.294751	0.928250
H	-2.293949	-3.892669	1.916201
H	3.206851	-0.721983	0.571595
H	0.495362	1.851751	1.055888
H	3.903442	0.603086	-1.243763
H	3.485933	2.455455	-2.828037
H	1.582943	3.972998	-2.504002
H	-2.075756	5.064077	-1.620072
H	1.825603	5.459109	0.119080
H	-2.126047	7.497093	-2.044608
H	1.778415	7.873408	-0.330627
H	-0.191328	8.911465	-1.414726

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.721076
Cl2	C14	1.723000
O3	C15	1.419849
O3	C13	1.344788
O4	C13	1.203043
O5	C20	1.363637
O5	C23	1.369814
N6	C17	1.148225
C7	C10	1.508895
C7	C11	1.509336
C7	C9	1.518374
C7	C8	1.502659
C8	C9	1.513832
C8	H29	1.084168
C8	C12	1.468331
C9	H30	1.084368
C9	C13	1.472158
C10	H33	1.092013
C10	H32	1.087912
C10	H31	1.091492
C11	H36	1.091360
C11	H35	1.091726
C11	H34	1.089116
C12	H37	1.083452
C12	C14	1.326872
C15	H38	1.095142
C15	C17	1.464028
C15	C16	1.511982
C16	C18	1.389374
C16	C19	1.386379
C18	C20	1.385792
C18	H39	1.083729
C19	H40	1.082520
C19	C21	1.388140
C20	C22	1.391190
C21	C22	1.385159
C21	H41	1.081959
C22	H42	1.082521
C23	C25	1.389656
C23	C24	1.387046
C24	H43	1.082893
C24	C26	1.387884
C25	H44	1.083014
C25	C27	1.387128
C26	C28	1.387829
C26	H45	1.082346
C27	C28	1.388615
C27	H46	1.082428
C28	H47	1.081965

Solvation input


CPCM Dielectric	-0.03140744Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68675661	Eh
Nuclear Repulsion	2686.53901156	Eh
Electronic Energy	-4737.22576816	Eh
One Electron Energy	-8148.43755775	Eh
Two Electron Energy	3411.21178959	Eh
Potential Energy	-4095.16120520	Eh
Kinetic Energy	2044.47444860	Eh
Virial Ratio	2.00303858
Dispersion correction	-0.023688806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57460	-0.27037	-0.84497
y	42.77478	-41.54989	1.22489
z	-9.12637	7.99468	-1.13169
μ [Debye]			4.75190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68675661	Eh
Final Single Point Energy	-2050.71044541
CPCM Dielectric	-0.03140744	Eh
Nuclear Repulsion	2686.53901156	Eh
Dispersion correction	-0.023688806	Eh

Report data

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